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	hartrees
Energy at 0K	-208.897305
Energy at 298.15K	-208.902042
Nuclear repulsion energy	142.157881

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	3080	4.08
2	A	3194	3056	5.21
3	A	3157	3020	2.03
4	A	3059	2927	5.39
5	A	2345	2244	8.83
6	A	1707	1633	9.73
7	A	1540	1473	20.38
8	A	1463	1399	16.53
9	A	1445	1382	1.01
10	A	1294	1238	1.35
11	A	1153	1103	2.12
12	A	983	940	15.76
13	A	912	873	2.29
14	A	707	676	1.31
15	A	433	414	0.19
16	A	175	167	3.37
17	A	3115	2980	7.54
18	A	1541	1474	13.55
19	A	1103	1055	0.43
20	A	1016	972	1.24
21	A	800	766	45.56
22	A	589	563	12.88
23	A	310	297	1.88
24	A	154	148	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	-1.206	0.248	0.000
N2	-2.196	-0.366	0.000
C3	0.000	0.995	0.000
H4	-0.105	2.074	0.000
C5	1.211	0.425	0.000
H6	2.083	1.071	0.000
C7	1.460	-1.051	0.000
H8	0.521	-1.609	0.000
H9	2.042	-1.339	0.882
H10	2.042	-1.339	-0.882

	C1	N2	C3	H4	C5	H6	C7	H8	H9	H10
C1		1.1653	1.4184	2.1321	2.4233	3.3905	2.9652	2.5362	3.7215	3.7215
N2	1.1653		2.5837	3.2134	3.4978	4.5144	3.7196	2.9884	4.4377	4.4377
C3	1.4184	2.5837		1.0841	1.3389	2.0847	2.5134	2.6562	3.2249	3.2249
H4	2.1321	3.2134	1.0841		2.1104	2.4072	3.4950	3.7364	4.1282	4.1282
C5	2.4233	3.4978	1.3389	2.1104		1.0858	1.4963	2.1479	2.1402	2.1402
H6	3.3905	4.5144	2.0847	2.4072	1.0858		2.2121	3.1028	2.5674	2.5674
C7	2.9652	3.7196	2.5134	3.4950	1.4963	2.2121		1.0922	1.0960	1.0960
H8	2.5362	2.9884	2.6562	3.7364	2.1479	3.1028	1.0922		1.7794	1.7794
H9	3.7215	4.4377	3.2249	4.1282	2.1402	2.5674	1.0960	1.7794		1.7647
H10	3.7215	4.4377	3.2249	4.1282	2.1402	2.5674	1.0960	1.7794	1.7647

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	H4	116.220	C1	C3	C5	122.992
N2	C1	C3	179.994	C3	C5	H6	118.209
C3	C5	C7	124.788	H4	C3	C5	120.788
C5	C7	H8	111.190	C5	C7	H9	110.347
C5	C7	H10	110.347	H6	C5	C7	117.003
H8	C7	H9	108.812	H8	C7	H10	108.812
H9	C7	H10	107.228

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)

using model chemistry: B1B95/3-21G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.285
2	N	-0.490
3	C	-0.195
4	H	0.260
5	C	-0.147
6	H	0.231
7	C	-0.666
8	H	0.246
9	H	0.238
10	H	0.238

	x	y	z	Total
	3.738	1.119	0.000	3.902
CHELPG
AIM
ESP

	x	y	z
x	9.233	-0.046	0.000
y	-0.046	5.821	0.000
z	0.000	0.000	3.101

<r²>	124.326
(<r²>)^1/2	11.150

All results from a given calculation for C4H5N ((Z)-2-Butenenitrile)

using model chemistry: B1B95/3-21G

States and conformations

All results from a given calculation for C₄H₅N ((Z)-2-Butenenitrile)